[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate

C15H18F3N3O3 — CID 59287975

IUPAC[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate
SMILESCC(C)(C)O[C@@H]([C@H](COC(=O)c1ccccc1)N=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-14(2,3)24-12(15(16,17)18)11(20-21-19)9-23-13(22)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyWOMVQDGIZGJXAJ-RYUDHWBXSA-N
MW345.32 g/mol
LogP4.27
Rot. Bonds6

About [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate

[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate (PubChem CID 59287975) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate
PubChem CID59287975
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate
SMILESCC(C)(C)O[C@@H]([C@H](COC(=O)c1ccccc1)N=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-14(2,3)24-12(15(16,17)18)11(20-21-19)9-23-13(22)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyWOMVQDGIZGJXAJ-RYUDHWBXSA-N
XLogP4.27
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate?
The IUPAC name of [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate (CID 59287975) is [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate.
What is the SMILES notation for [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate?
The canonical SMILES for [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate is CC(C)(C)O[C@@H]([C@H](COC(=O)c1ccccc1)N=[N+]=[N-])C(F)(F)F.
What is the InChIKey of [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate?
The InChIKey is WOMVQDGIZGJXAJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-14(2,3)24-12(15(16,17)18)11(20-21-19)9-23-13(22)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate?
[(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate has a molecular weight of 345.32 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-azido-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butyl] benzoate is sourced from PubChem (CID 59287975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).